#PBS -lnodes=7:ppn=4

cd $PBS_O_WORKDIR
mpirun -np 28 --hostfile $PBS_NODEFILE $AMBERHOME/exe/sander.MPI -O -i min.in -o min.out -p dof1_na_solvated.prmtop -c dof1_na_solvated.inpcrd -r min.rst -ref dof1_na_solvated.inpcrd
mpirun -np 28 --hostfile $PBS_NODEFILE $AMBERHOME/exe/sander.MPI -O -i heat.in -o heat.out -p dof1_na_solvated.prmtop -c min.rst -r heat.rst -x heat.mdcrd -ref min.rst
gzip -9 heat.mdcrd
mpirun -np 28 --hostfile $PBS_NODEFILE $AMBERHOME/exe/sander.MPI -O -i density.in -o density.out -p dof1_na_solvated.prmtop -c heat.rst -r density.rst -x density.mdcrd -ref heat.rst
gzip -9 density.mdcrd
mpirun -np 28 --hostfile $PBS_NODEFILE $AMBERHOME/exe/sander.MPI -O -i equil.in -o equil.out -p dof1_na_solvated.prmtop -c density.rst -r equil.rst -x equil.mdcrd
gzip -9 equil.mdcrd
